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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Bcl-2-like protein 1' and Ligand = 'BDBM50181875'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181875
PNG
(4-((R)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m1/s1
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<0.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181875
PNG
(4-((R)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m1/s1
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148n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181875
PNG
(4-((R)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m1/s1
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n/an/an/an/a 399n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181875
PNG
(4-((R)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m1/s1
PDB
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n/an/an/an/a 2.08E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair